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Information card for entry 1502654
Preview
| Coordinates | 1502654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H28 Cl4 N8 O4 S2 |
|---|---|
| Calculated formula | C30 H27 Cl4 N8 O4 S2.406 |
| SMILES | s1c([C@H]2N3C(N(CC3)Cc3cnc(Cl)cc3)=C(N(=O)=O)[C@@H]([C@@]2(N(=O)=O)C2N(CCN=2)Cc2cnc(Cl)cc2)c2sccc2)ccc1.ClCCl.s1c([C@@H]2N3C(N(CC3)Cc3cnc(Cl)cc3)=C(N(=O)=O)[C@H]([C@]2(N(=O)=O)C2N(CCN=2)Cc2cnc(Cl)cc2)c2sccc2)ccc1.ClCCl |
| Title of publication | Synthesis, crystal structure, and insecticidal activities of highly congested hexahydroimidazo[1,2-a]pyridine derivatives: effect of conformation on activities. |
| Authors of publication | Shao, Xusheng; Xu, Zhiping; Zhao, Xianfeng; Xu, Xiaoyong; Tao, Liming; Li, Zhong; Qian, Xuhong |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2010 |
| Journal volume | 58 |
| Journal issue | 5 |
| Pages of publication | 2690 - 2695 |
| a | 14.4537 ± 0.001 Å |
| b | 15.5982 ± 0.0011 Å |
| c | 15.9569 ± 0.0012 Å |
| α | 90° |
| β | 106.962 ± 0.002° |
| γ | 90° |
| Cell volume | 3441 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1713 |
| Residual factor for significantly intense reflections | 0.114 |
| Weighted residual factors for significantly intense reflections | 0.2933 |
| Weighted residual factors for all reflections included in the refinement | 0.3321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502654.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502654.cif |
| 36607 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502654 via cif-deposit CGI script. |
1502654.cif |
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